2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H30IN5OS — CID 110037214

IUPAC2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NC1CC2CCC1C2)c1nccs1.I
InChIInChI=1S/C18H29N5OS.HI/c1-12(17-19-6-7-25-17)10-20-18(21-11-16(24)23(2)3)22-15-9-13-4-5-14(15)8-13;/h6-7,12-15H,4-5,8-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyAXGQROCKCUUJCP-UHFFFAOYSA-N
MW491.44 g/mol
LogP2.68
Rot. Bonds6

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037214) has the molecular formula C18H30IN5OS and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037214
Molecular FormulaC18H30IN5OS
Molecular Weight491.44 g/mol
Exact Mass491.12
IUPAC Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NC1CC2CCC1C2)c1nccs1.I
InChIInChI=1S/C18H29N5OS.HI/c1-12(17-19-6-7-25-17)10-20-18(21-11-16(24)23(2)3)22-15-9-13-4-5-14(15)8-13;/h6-7,12-15H,4-5,8-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyAXGQROCKCUUJCP-UHFFFAOYSA-N
XLogP2.68
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-methoxyethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037211
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide
CID 110036291
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036806
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842417
2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494418
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039186
2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040994
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842495
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045225
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038953
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035029

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037214) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(CN/C(=N\CC(=O)N(C)C)NC1CC2CCC1C2)c1nccs1.I.
What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AXGQROCKCUUJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS.HI/c1-12(17-19-6-7-25-17)10-20-18(21-11-16(24)23(2)3)22-15-9-13-4-5-14(15)8-13;/h6-7,12-15H,4-5,8-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).